10QV

Crystal Structure of NQO1 Complexed with S-Warfarin

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	NAD(P)H dehydrogenase [quinone] 1	polymer	294	33079.0	4	UniProt (P15559)	Homo sapiens (human)	Azoreductase,DT-diaphorase,DTD,Menadione reductase,NAD(P)H:quinone oxidoreductase 1,Phylloquinone reductase,Quinone reductase 1,QR1
2	E, G, H, I (A, B, C, D)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	4	Chemie (FAD)
3	F (A)	S-WARFARIN	non-polymer		308.3	1	Chemie (SWF) PubChem (54688261)
4	J, K, L, M (A, B, C, D)	water	water		18.0	931	Chemie (HOH)

Sequence modifications

A, B, C, D: 0 - 273 (UniProt: P15559)

PDB	External Database	Details
Met -20	-	initiating methionine
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
His -1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	132315.9
Non-Polymers*	Number of molecules	5
	Total formula weight	3450.5
All*	Total formula weight	135766.4

*Water molecules are not included.